FMO DATABASE

FMODB ID: N97VQ

Calculation Name: 4GW4-H-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose

ligand 3-letter code: NAG

PDB ID: 4GW4

Chain ID: H

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2170728.92786
FMO2-HF: Nuclear repulsion	2089391.95835
FMO2-HF: Total energy	-81336.96951
FMO2-MP2: Total energy	-81575.940267

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(H:1:PCA)

Summations of interaction energy for fragment #1(H:1:PCA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.948	1.473	0.005	-1.025	-1.401	0.002

Interaction energy analysis for fragmet #1(H:1:PCA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	H	3	HIS	0	0.026	0.012	3.794	-1.307	0.577	-0.006	-0.841	-1.037	0.002
4	H	4	LEU	0	0.006	0.005	5.912	0.620	0.620	0.000	0.000	0.000	0.000
5	H	5	SER	0	-0.002	0.005	9.622	0.237	0.237	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.024	-0.010	11.084	-0.036	-0.036	0.000	0.000	0.000	0.000
7	H	7	SER	0	0.020	0.024	14.795	0.071	0.071	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.016	0.006	17.740	-0.024	-0.024	0.000	0.000	0.000	0.000
9	H	9	ALA	0	-0.050	-0.028	19.709	-0.017	-0.017	0.000	0.000	0.000	0.000
10	H	10	ALA	0	0.029	0.023	22.883	0.023	0.023	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.019	-0.012	25.828	-0.005	-0.005	0.000	0.000	0.000	0.000
12	H	12	THR	0	-0.003	0.000	29.532	0.003	0.003	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.893	0.941	31.926	0.059	0.059	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.029	0.002	35.498	-0.008	-0.008	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.001	0.005	36.995	0.007	0.007	0.000	0.000	0.000	0.000
16	H	16	ALA	0	-0.036	-0.006	34.369	0.000	0.000	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.001	-0.028	31.534	-0.011	-0.011	0.000	0.000	0.000	0.000
18	H	18	VAL	0	-0.029	0.001	26.153	0.012	0.012	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.849	0.887	23.212	0.205	0.205	0.000	0.000	0.000	0.000
20	H	20	VAL	0	-0.043	-0.001	19.604	0.018	0.018	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.028	-0.003	18.106	-0.003	-0.003	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.068	-0.015	14.082	-0.043	-0.043	0.000	0.000	0.000	0.000
23	H	23	GLU	-1	-0.806	-0.875	11.125	-0.333	-0.333	0.000	0.000	0.000	0.000
24	H	24	ALA	0	-0.035	-0.016	9.705	-0.210	-0.210	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.073	0.027	5.965	0.308	0.308	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.077	0.035	3.652	-1.654	-1.419	0.010	-0.109	-0.136	0.000
27	H	27	TYR	0	-0.054	-0.044	4.068	-0.140	0.162	0.001	-0.075	-0.228	0.000
28	H	28	LYS	1	0.945	0.971	6.790	1.556	1.556	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.060	0.023	9.254	0.084	0.084	0.000	0.000	0.000	0.000
30	H	30	SER	0	-0.018	-0.015	12.065	0.083	0.083	0.000	0.000	0.000	0.000
31	H	31	ASP	-1	-0.932	-0.979	13.750	-0.671	-0.671	0.000	0.000	0.000	0.000
32	H	32	HIS	0	-0.007	0.026	11.764	-0.118	-0.118	0.000	0.000	0.000	0.000
33	H	33	PHE	0	0.008	0.005	14.999	-0.008	-0.008	0.000	0.000	0.000	0.000
34	H	34	ILE	0	0.018	0.023	12.986	-0.107	-0.107	0.000	0.000	0.000	0.000
35	H	35	HIS	0	-0.002	-0.015	16.766	0.142	0.142	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.013	-0.009	17.818	-0.064	-0.064	0.000	0.000	0.000	0.000
37	H	37	TRP	0	0.001	-0.007	18.654	0.079	0.079	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.833	0.894	21.519	0.245	0.245	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.023	-0.015	22.572	-0.019	-0.019	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.046	0.038	24.999	0.012	0.012	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.004	-0.008	27.966	-0.009	-0.009	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.016	0.013	28.534	0.011	0.011	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.034	-0.018	28.319	0.007	0.007	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.040	0.030	26.603	-0.015	-0.015	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.002	0.001	20.375	0.007	0.007	0.000	0.000	0.000	0.000
46	H	46	GLN	0	-0.008	-0.012	24.659	0.025	0.025	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.016	-0.004	22.517	0.017	0.017	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.029	-0.012	23.868	0.036	0.036	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.047	-0.007	23.626	0.038	0.038	0.000	0.000	0.000	0.000
50	H	50	TRP	0	-0.032	0.021	21.340	-0.043	-0.043	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.010	-0.018	19.253	0.054	0.054	0.000	0.000	0.000	0.000
52	H	52	ASN	0	0.026	0.025	19.664	-0.094	-0.094	0.000	0.000	0.000	0.000
53	H	53	PRO	0	0.053	0.025	16.179	0.069	0.069	0.000	0.000	0.000	0.000
54	H	54	LYS	1	0.933	0.981	17.720	0.624	0.624	0.000	0.000	0.000	0.000
55	H	55	THR	0	-0.011	-0.011	20.437	0.031	0.031	0.000	0.000	0.000	0.000
56	H	56	GLY	0	-0.006	0.012	22.522	0.033	0.033	0.000	0.000	0.000	0.000
57	H	57	GLN	0	-0.010	-0.005	23.684	0.003	0.003	0.000	0.000	0.000	0.000
58	H	58	PRO	0	0.012	0.007	24.484	-0.038	-0.038	0.000	0.000	0.000	0.000
59	H	59	ASN	0	-0.015	-0.018	25.809	0.046	0.046	0.000	0.000	0.000	0.000
60	H	60	ASN	0	-0.026	-0.017	26.268	-0.018	-0.018	0.000	0.000	0.000	0.000
61	H	61	ALA	0	0.038	0.023	28.240	0.016	0.016	0.000	0.000	0.000	0.000
62	H	62	ARG	1	0.996	0.983	30.166	0.199	0.199	0.000	0.000	0.000	0.000
63	H	63	GLN	0	0.000	0.016	32.102	0.001	0.001	0.000	0.000	0.000	0.000
64	H	64	PHE	0	-0.037	-0.027	28.479	0.012	0.012	0.000	0.000	0.000	0.000
65	H	65	GLN	0	0.063	0.042	32.188	-0.002	-0.002	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.023	0.018	33.648	0.013	0.013	0.000	0.000	0.000	0.000
67	H	67	ARG	1	0.695	0.802	32.609	0.187	0.187	0.000	0.000	0.000	0.000
68	H	68	VAL	0	0.036	0.022	27.051	0.002	0.002	0.000	0.000	0.000	0.000
69	H	69	SER	0	-0.052	-0.008	27.450	0.002	0.002	0.000	0.000	0.000	0.000
70	H	70	LEU	0	-0.008	0.010	22.800	-0.006	-0.006	0.000	0.000	0.000	0.000
71	H	71	THR	0	-0.005	-0.007	22.956	0.012	0.012	0.000	0.000	0.000	0.000
72	H	72	ARG	1	0.889	0.921	18.296	0.372	0.372	0.000	0.000	0.000	0.000
73	H	73	GLN	0	-0.047	-0.018	18.629	0.053	0.053	0.000	0.000	0.000	0.000
74	H	74	ALA	0	0.002	0.011	16.120	-0.043	-0.043	0.000	0.000	0.000	0.000
75	H	74	SER	0	0.017	-0.005	13.514	0.037	0.037	0.000	0.000	0.000	0.000
76	H	74	TRP	0	-0.021	-0.026	15.905	-0.039	-0.039	0.000	0.000	0.000	0.000
77	H	74	ASP	-1	-0.822	-0.891	13.448	-0.168	-0.168	0.000	0.000	0.000	0.000
78	H	75	PHE	0	-0.086	-0.043	13.961	-0.061	-0.061	0.000	0.000	0.000	0.000
79	H	76	ASP	-1	-0.895	-0.938	8.123	-0.824	-0.824	0.000	0.000	0.000	0.000
80	H	77	THR	0	-0.059	-0.043	8.698	-0.350	-0.350	0.000	0.000	0.000	0.000
81	H	78	TYR	0	-0.060	-0.024	10.817	0.178	0.178	0.000	0.000	0.000	0.000
82	H	78	SER	0	-0.018	-0.015	13.142	-0.077	-0.077	0.000	0.000	0.000	0.000
83	H	79	PHE	0	-0.044	-0.037	13.600	0.034	0.034	0.000	0.000	0.000	0.000
84	H	80	TYR	0	-0.002	-0.013	17.888	0.016	0.016	0.000	0.000	0.000	0.000
85	H	81	MET	0	0.000	0.007	21.133	-0.014	-0.014	0.000	0.000	0.000	0.000
86	H	82	ASP	-1	-0.789	-0.866	23.550	-0.200	-0.200	0.000	0.000	0.000	0.000
87	H	83	LEU	0	-0.023	-0.010	27.046	-0.003	-0.003	0.000	0.000	0.000	0.000
88	H	84	LYS	1	0.971	0.995	29.468	0.163	0.163	0.000	0.000	0.000	0.000
89	H	85	ALA	0	-0.005	-0.007	33.133	-0.005	-0.005	0.000	0.000	0.000	0.000
90	H	86	VAL	0	-0.054	-0.004	31.204	-0.004	-0.004	0.000	0.000	0.000	0.000
91	H	87	ARG	1	0.901	0.924	34.246	0.161	0.161	0.000	0.000	0.000	0.000
92	H	88	SER	0	0.060	0.013	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
93	H	89	ASP	-1	-0.832	-0.926	33.778	-0.151	-0.151	0.000	0.000	0.000	0.000
94	H	90	ASP	-1	-0.783	-0.833	30.314	-0.195	-0.195	0.000	0.000	0.000	0.000
95	H	91	THR	0	0.027	0.032	29.068	-0.008	-0.008	0.000	0.000	0.000	0.000
96	H	92	ALA	0	-0.021	-0.012	25.978	-0.001	-0.001	0.000	0.000	0.000	0.000
97	H	93	ILE	0	0.012	0.023	20.322	0.009	0.009	0.000	0.000	0.000	0.000
98	H	94	TYR	0	-0.015	-0.020	21.519	-0.014	-0.014	0.000	0.000	0.000	0.000
99	H	95	PHE	0	0.033	0.014	16.413	0.001	0.001	0.000	0.000	0.000	0.000
100	H	97	ALA	0	0.025	0.009	13.451	-0.089	-0.089	0.000	0.000	0.000	0.000
101	H	98	ARG	1	0.876	0.926	8.421	2.210	2.210	0.000	0.000	0.000	0.000
102	H	99	GLN	0	-0.041	-0.013	13.134	0.033	0.033	0.000	0.000	0.000	0.000
103	H	100	ARG	1	0.786	0.887	11.630	1.062	1.062	0.000	0.000	0.000	0.000
104	H	101	SER	0	0.007	-0.024	14.417	0.038	0.038	0.000	0.000	0.000	0.000
105	H	102	ASP	-1	-0.874	-0.943	17.784	-0.553	-0.553	0.000	0.000	0.000	0.000
106	H	103	PHE	0	-0.053	-0.037	20.675	0.041	0.041	0.000	0.000	0.000	0.000
107	H	104	TRP	0	-0.054	-0.026	19.561	0.018	0.018	0.000	0.000	0.000	0.000
108	H	105	ASP	-1	-0.732	-0.821	16.204	-0.823	-0.823	0.000	0.000	0.000	0.000
109	H	106	PHE	0	0.022	-0.008	14.761	-0.070	-0.070	0.000	0.000	0.000	0.000
110	H	107	ASP	-1	-0.796	-0.876	10.419	-1.750	-1.750	0.000	0.000	0.000	0.000
111	H	108	VAL	0	0.000	0.007	6.999	-0.174	-0.174	0.000	0.000	0.000	0.000
112	H	109	TRP	0	-0.013	-0.016	9.854	0.235	0.235	0.000	0.000	0.000	0.000
113	H	110	GLY	0	0.038	0.020	10.598	-0.177	-0.177	0.000	0.000	0.000	0.000
114	H	111	SER	0	-0.018	-0.020	12.437	0.061	0.061	0.000	0.000	0.000	0.000
115	H	112	GLY	0	-0.012	0.002	13.923	0.081	0.081	0.000	0.000	0.000	0.000
116	H	113	THR	0	-0.062	-0.031	17.437	0.021	0.021	0.000	0.000	0.000	0.000
117	H	114	GLN	0	0.005	0.000	19.927	-0.016	-0.016	0.000	0.000	0.000	0.000
118	H	115	VAL	0	0.024	0.017	23.390	0.020	0.020	0.000	0.000	0.000	0.000
119	H	116	THR	0	0.019	0.004	26.239	0.001	0.001	0.000	0.000	0.000	0.000
120	H	117	VAL	0	-0.016	-0.006	29.599	0.011	0.011	0.000	0.000	0.000	0.000
121	H	118	SER	0	-0.026	-0.018	32.705	0.006	0.006	0.000	0.000	0.000	0.000
122	H	119	SER	0	0.061	0.003	35.610	0.000	0.000	0.000	0.000	0.000	0.000
123	H	120	ALA	0	0.004	0.035	37.390	0.006	0.006	0.000	0.000	0.000	0.000
124	H	121	SER	0	0.043	0.008	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
125	H	122	THR	0	-0.046	-0.026	33.726	-0.002	-0.002	0.000	0.000	0.000	0.000
126	H	123	LYS	1	0.883	0.935	35.810	0.015	0.015	0.000	0.000	0.000	0.000
127	H	124	GLY	0	0.039	0.034	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
128	H	125	PRO	0	-0.014	-0.011	36.051	-0.004	-0.004	0.000	0.000	0.000	0.000
129	H	126	SER	0	-0.034	-0.013	38.656	0.005	0.005	0.000	0.000	0.000	0.000
130	H	127	VAL	0	0.016	0.014	39.156	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	128	PHE	0	0.002	0.000	41.870	0.004	0.004	0.000	0.000	0.000	0.000
132	H	129	PRO	0	0.053	0.037	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
133	H	130	LEU	0	-0.039	-0.010	42.165	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	131	ALA	0	0.038	0.014	45.799	0.002	0.002	0.000	0.000	0.000	0.000
135	H	132	PRO	0	-0.010	0.001	47.820	-0.003	-0.003	0.000	0.000	0.000	0.000
136	H	141	THR	0	-0.042	-0.023	45.271	0.001	0.001	0.000	0.000	0.000	0.000
137	H	142	ALA	0	-0.040	-0.024	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
138	H	143	ALA	0	0.014	0.004	44.140	0.000	0.000	0.000	0.000	0.000	0.000
139	H	144	LEU	0	-0.006	0.017	42.491	0.001	0.001	0.000	0.000	0.000	0.000
140	H	145	GLY	0	0.052	-0.002	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
141	H	146	CYS	0	-0.035	-0.020	39.722	0.003	0.003	0.000	0.000	0.000	0.000
142	H	147	LEU	0	-0.011	0.001	39.632	-0.004	-0.004	0.000	0.000	0.000	0.000
143	H	148	VAL	0	-0.033	-0.013	35.792	0.004	0.004	0.000	0.000	0.000	0.000
144	H	149	LYS	1	0.906	0.912	38.074	0.026	0.026	0.000	0.000	0.000	0.000
145	H	150	ASP	-1	-0.785	-0.866	39.587	-0.028	-0.028	0.000	0.000	0.000	0.000
146	H	151	TYR	0	0.029	0.023	32.257	0.009	0.009	0.000	0.000	0.000	0.000
147	H	152	PHE	0	-0.007	0.025	33.404	-0.008	-0.008	0.000	0.000	0.000	0.000
148	H	153	PRO	0	0.041	-0.005	29.901	0.011	0.011	0.000	0.000	0.000	0.000
149	H	154	GLU	-1	-0.869	-0.921	28.282	-0.076	-0.076	0.000	0.000	0.000	0.000
150	H	155	PRO	0	-0.018	-0.010	25.316	-0.001	-0.001	0.000	0.000	0.000	0.000
151	H	156	VAL	0	-0.012	-0.028	28.382	0.011	0.011	0.000	0.000	0.000	0.000
152	H	157	THR	0	-0.043	-0.011	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
153	H	158	VAL	0	0.020	-0.006	30.004	0.004	0.004	0.000	0.000	0.000	0.000
154	H	159	SER	0	-0.029	-0.001	31.744	0.003	0.003	0.000	0.000	0.000	0.000
155	H	160	TRP	0	0.068	0.026	33.566	-0.003	-0.003	0.000	0.000	0.000	0.000
156	H	161	ASN	0	0.010	0.001	36.541	0.001	0.001	0.000	0.000	0.000	0.000
157	H	162	SER	0	0.011	0.001	34.385	0.007	0.007	0.000	0.000	0.000	0.000
158	H	163	GLY	0	-0.035	-0.012	32.242	0.010	0.010	0.000	0.000	0.000	0.000
159	H	164	ALA	0	-0.018	0.000	33.032	0.002	0.002	0.000	0.000	0.000	0.000
160	H	165	LEU	0	-0.032	-0.012	35.895	-0.003	-0.003	0.000	0.000	0.000	0.000
161	H	166	THR	0	0.004	-0.010	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
162	H	167	SER	0	0.013	0.004	33.677	-0.009	-0.009	0.000	0.000	0.000	0.000
163	H	168	GLY	0	0.050	0.019	35.458	0.001	0.001	0.000	0.000	0.000	0.000
164	H	169	VAL	0	-0.059	-0.029	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	170	HIS	0	0.011	0.011	33.747	-0.007	-0.007	0.000	0.000	0.000	0.000
166	H	171	THR	0	-0.031	-0.020	31.404	0.006	0.006	0.000	0.000	0.000	0.000
167	H	172	PHE	0	-0.024	-0.017	31.853	-0.007	-0.007	0.000	0.000	0.000	0.000
168	H	173	PRO	0	0.020	0.006	29.995	0.005	0.005	0.000	0.000	0.000	0.000
169	H	174	ALA	0	-0.033	-0.011	31.195	0.005	0.005	0.000	0.000	0.000	0.000
170	H	175	VAL	0	0.024	0.021	32.947	-0.011	-0.011	0.000	0.000	0.000	0.000
171	H	176	LEU	0	-0.023	-0.014	34.651	0.007	0.007	0.000	0.000	0.000	0.000
172	H	177	GLN	0	-0.066	-0.048	36.727	0.003	0.003	0.000	0.000	0.000	0.000
173	H	178	SER	0	0.040	0.010	40.348	-0.002	-0.002	0.000	0.000	0.000	0.000
174	H	179	SER	0	-0.003	0.001	41.810	-0.001	-0.001	0.000	0.000	0.000	0.000
175	H	180	GLY	0	0.033	0.021	38.780	0.000	0.000	0.000	0.000	0.000	0.000
176	H	181	LEU	0	-0.079	-0.034	37.167	0.000	0.000	0.000	0.000	0.000	0.000
177	H	182	TYR	0	0.040	0.023	32.158	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	183	SER	0	-0.008	-0.007	36.210	0.011	0.011	0.000	0.000	0.000	0.000
179	H	184	LEU	0	0.008	0.022	32.357	-0.007	-0.007	0.000	0.000	0.000	0.000
180	H	185	SER	0	0.002	-0.021	36.137	0.006	0.006	0.000	0.000	0.000	0.000
181	H	186	SER	0	0.009	0.028	35.280	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	187	VAL	0	0.028	0.001	36.820	0.004	0.004	0.000	0.000	0.000	0.000
183	H	188	VAL	0	0.022	0.019	37.594	0.000	0.000	0.000	0.000	0.000	0.000
184	H	189	THR	0	-0.032	-0.011	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	190	VAL	0	0.018	0.011	41.818	0.004	0.004	0.000	0.000	0.000	0.000
186	H	191	PRO	0	0.050	0.034	44.483	-0.004	-0.004	0.000	0.000	0.000	0.000
187	H	192	SER	0	0.043	-0.010	47.672	0.002	0.002	0.000	0.000	0.000	0.000
188	H	193	SER	0	0.013	0.014	50.713	0.000	0.000	0.000	0.000	0.000	0.000
189	H	194	SER	0	-0.018	-0.004	47.168	0.002	0.002	0.000	0.000	0.000	0.000
190	H	195	LEU	0	0.024	0.012	47.802	0.003	0.003	0.000	0.000	0.000	0.000
191	H	196	GLY	0	0.024	0.023	50.020	0.001	0.001	0.000	0.000	0.000	0.000
192	H	197	THR	0	-0.046	-0.026	49.390	0.001	0.001	0.000	0.000	0.000	0.000
193	H	198	GLN	0	-0.016	0.012	44.398	0.005	0.005	0.000	0.000	0.000	0.000
194	H	199	THR	0	0.011	0.006	44.279	-0.003	-0.003	0.000	0.000	0.000	0.000
195	H	200	TYR	0	-0.003	-0.014	42.000	0.004	0.004	0.000	0.000	0.000	0.000
196	H	201	ILE	0	-0.031	-0.036	40.926	-0.003	-0.003	0.000	0.000	0.000	0.000
197	H	202	CYM	-1	-0.802	-0.862	38.557	0.019	0.019	0.000	0.000	0.000	0.000
198	H	203	ASN	0	0.009	0.002	35.699	0.006	0.006	0.000	0.000	0.000	0.000
199	H	204	VAL	0	0.036	0.016	34.556	0.000	0.000	0.000	0.000	0.000	0.000
200	H	205	ASN	0	-0.030	-0.017	31.117	0.010	0.010	0.000	0.000	0.000	0.000
201	H	206	HIS	1	0.824	0.883	31.496	-0.006	-0.006	0.000	0.000	0.000	0.000
202	H	207	LYS	1	1.015	0.988	24.707	-0.110	-0.110	0.000	0.000	0.000	0.000
203	H	208	PRO	0	0.026	0.031	28.556	0.006	0.006	0.000	0.000	0.000	0.000
204	H	209	SER	0	0.019	0.015	30.675	-0.004	-0.004	0.000	0.000	0.000	0.000
205	H	210	ASN	0	-0.059	-0.028	33.097	0.005	0.005	0.000	0.000	0.000	0.000
206	H	211	THR	0	0.010	0.013	34.503	-0.002	-0.002	0.000	0.000	0.000	0.000
207	H	212	LYS	1	0.966	0.957	31.518	-0.093	-0.093	0.000	0.000	0.000	0.000
208	H	213	VAL	0	0.006	0.030	36.628	0.002	0.002	0.000	0.000	0.000	0.000
209	H	214	ASP	-1	-0.919	-0.962	38.447	0.047	0.047	0.000	0.000	0.000	0.000
210	H	215	LYS	1	0.883	0.935	40.708	-0.014	-0.014	0.000	0.000	0.000	0.000
211	H	216	ARG	1	0.983	0.993	43.004	-0.039	-0.039	0.000	0.000	0.000	0.000
212	H	217	VAL	0	-0.018	0.004	43.406	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(H:1:PCA)